4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile

C27H26N6O — CID 174191978

IUPAC4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
SMILESCCC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)cnc5[nH]ccc45)c3C#N)C2)C1
InChIInChI=1S/C27H26N6O/c1-3-22(34)33-15-27(16-33)9-11-32(14-27)26-20(12-28)24(18-6-4-5-7-21(18)31-26)23-17(2)13-30-25-19(23)8-10-29-25/h4-8,10,13H,3,9,11,14-16H2,1-2H3,(H,29,30)
InChIKeyFRQBXSBRNWKCDS-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.41
Rot. Bonds3

About 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile

4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (PubChem CID 174191978) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
PubChem CID174191978
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
SMILESCCC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)cnc5[nH]ccc45)c3C#N)C2)C1
InChIInChI=1S/C27H26N6O/c1-3-22(34)33-15-27(16-33)9-11-32(14-27)26-20(12-28)24(18-6-4-5-7-21(18)31-26)23-17(2)13-30-25-19(23)8-10-29-25/h4-8,10,13H,3,9,11,14-16H2,1-2H3,(H,29,30)
InChIKeyFRQBXSBRNWKCDS-UHFFFAOYSA-N
XLogP4.41
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (CID 174191978) is 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is CCC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)cnc5[nH]ccc45)c3C#N)C2)C1.
What is the InChIKey of 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The InChIKey is FRQBXSBRNWKCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-3-22(34)33-15-27(16-33)9-11-32(14-27)26-20(12-28)24(18-6-4-5-7-21(18)31-26)23-17(2)13-30-25-19(23)8-10-29-25/h4-8,10,13H,3,9,11,14-16H2,1-2H3,(H,29,30).
What are the key properties of 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile has a molecular weight of 450.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 174191978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).